Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3226 |
3226 |
15.51 |
94.49 |
0.27 |
0.42 |
2 |
A |
1342 |
1342 |
69.89 |
5.48 |
0.71 |
0.83 |
3 |
A |
1204 |
1204 |
168.52 |
3.68 |
0.45 |
0.62 |
4 |
A |
878 |
878 |
51.02 |
5.79 |
0.62 |
0.77 |
5 |
A |
765 |
765 |
45.67 |
10.85 |
0.18 |
0.30 |
6 |
A |
407 |
407 |
1.38 |
3.24 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3910.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3910.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.